(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C24H27NO2 — CID 58830642

IUPAC(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC1(c2cc(C)cc(C)c2)[C@]2(C)C(=O)N(Cc3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C24H27NO2/c1-6-24(19-13-16(2)12-17(3)14-19)22(4)20(26)25(21(27)23(22,24)5)15-18-10-8-7-9-11-18/h7-14H,6,15H2,1-5H3/t22-,23+,24?
InChIKeyRHDHBCWPMDQBIS-VSGJHWFKSA-N
MW361.49 g/mol
LogP4.55
Rot. Bonds4

About (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 58830642) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID58830642
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC1(c2cc(C)cc(C)c2)[C@]2(C)C(=O)N(Cc3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C24H27NO2/c1-6-24(19-13-16(2)12-17(3)14-19)22(4)20(26)25(21(27)23(22,24)5)15-18-10-8-7-9-11-18/h7-14H,6,15H2,1-5H3/t22-,23+,24?
InChIKeyRHDHBCWPMDQBIS-VSGJHWFKSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 58830642) is (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCC1(c2cc(C)cc(C)c2)[C@]2(C)C(=O)N(Cc3ccccc3)C(=O)[C@]12C.
What is the InChIKey of (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is RHDHBCWPMDQBIS-VSGJHWFKSA-N. The full InChI is InChI=1S/C24H27NO2/c1-6-24(19-13-16(2)12-17(3)14-19)22(4)20(26)25(21(27)23(22,24)5)15-18-10-8-7-9-11-18/h7-14H,6,15H2,1-5H3/t22-,23+,24?.
What are the key properties of (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 361.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 58830642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).